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Machine Learning Computational Chemistry Jobs in Potomac, MD

Varsity Tutors

Physical Chemistry Tutor

Washington, DC · Remote

$18 - $40/hr

About the Job The Varsity Tutors Live Learning Platform has thousands of students looking for ... Adapts instruction using computational chemistry software, worked derivations, and visual quantum ...

Varsity Tutors

Physical Chemistry Tutor

Laurel, MD · Remote

$18 - $40/hr

About the Job The Varsity Tutors Live Learning Platform has thousands of students looking for ... Adapts instruction using computational chemistry software, worked derivations, and visual quantum ...

Varsity Tutors

Physical Chemistry Tutor

College Park, MD · Remote

$18 - $40/hr

About the Job The Varsity Tutors Live Learning Platform has thousands of students looking for ... Adapts instruction using computational chemistry software, worked derivations, and visual quantum ...

Varsity Tutors

Physical Chemistry Tutor

Rockville, MD · Remote

$18 - $40/hr

About the Job The Varsity Tutors Live Learning Platform has thousands of students looking for ... Adapts instruction using computational chemistry software, worked derivations, and visual quantum ...

Varsity Tutors

Physical Chemistry Tutor

Fairfax, VA · Remote

$18 - $40/hr

About the Job The Varsity Tutors Live Learning Platform has thousands of students looking for ... Adapts instruction using computational chemistry software, worked derivations, and visual quantum ...

Varsity Tutors

Physical Chemistry Tutor

Alexandria, VA · Remote

$18 - $40/hr

About the Job The Varsity Tutors Live Learning Platform has thousands of students looking for ... Adapts instruction using computational chemistry software, worked derivations, and visual quantum ...

Varsity Tutors

Physical Chemistry Tutor

Leesburg, VA · Remote

$18 - $40/hr

About the Job The Varsity Tutors Live Learning Platform has thousands of students looking for ... Adapts instruction using computational chemistry software, worked derivations, and visual quantum ...

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All JobsMachine Learning Computational Chemistry JobsMachine Learning Computational Chemistry Jobs in Potomac, MD

Machine Learning Computational Chemistry information

What is machine learning computational chemistry?

Machine learning computational chemistry is a field that combines machine learning techniques with computational chemistry to accelerate the discovery and design of molecules and materials. By training algorithms on large datasets of chemical information, researchers can predict molecular properties, simulate chemical reactions, and optimize compounds more efficiently than traditional methods. This approach helps reduce the time and cost required for research in drug discovery, materials science, and related fields.

What are some common challenges faced by professionals working in machine learning computational chemistry roles?

One common challenge in Machine Learning Computational Chemistry roles is integrating large and often complex chemical datasets with appropriate machine learning models, which requires a solid understanding of both domains. Professionals may also encounter difficulties in ensuring that their models are both interpretable and generalizable to new data, as overfitting is a frequent issue. Additionally, collaboration with chemists and data scientists is essential, so clear communication across disciplines is key to success. Staying up to date with the latest developments in both computational chemistry and machine learning is crucial for ongoing professional growth.

What are the key skills and qualifications needed to thrive as a machine learning computational chemist, and why are they important?

To thrive as a Machine Learning Computational Chemist, you need a solid background in chemistry, mathematics, and computer science, typically supported by an advanced degree in computational chemistry, cheminformatics, or a related field. Proficiency with programming languages (such as Python), machine learning frameworks (like TensorFlow or PyTorch), and molecular modeling software is essential. Strong analytical thinking, problem-solving skills, and effective collaboration are key soft skills that help drive innovation and teamwork. These skills and qualifications are critical for developing accurate models, advancing research, and translating computational insights into real-world chemical solutions.

What is the difference between Machine Learning Computational Chemistry vs Computational Chemist?

AspectMachine Learning Computational ChemistryComputational Chemist
Required CredentialsAdvanced degrees in chemistry, computer science, or related fields; knowledge of machine learning and programmingDegree in chemistry, chemical engineering, or related fields; strong background in chemical theory and modeling
Work EnvironmentResearch labs, tech companies, academia; focus on algorithm development and data analysisLaboratories, research institutions, industry; focus on chemical modeling and simulation
Employer & Industry UsageTech firms, pharmaceutical companies, research institutions applying AI/ML techniquesPharmaceutical, chemical, and materials industries conducting chemical research and development

Machine Learning Computational Chemists specialize in applying machine learning algorithms to chemical data, enhancing predictive models and simulations. Computational Chemists focus on traditional chemical modeling and simulations using computational methods. Both roles require strong chemistry backgrounds, but Machine Learning Computational Chemists emphasize data science and AI skills, while Computational Chemists focus on chemical theory and modeling techniques.

What are popular job titles related to Machine Learning Computational Chemistry jobs in Potomac, MD?

For Machine Learning Computational Chemistry jobs in Potomac, MD, the most frequently searched job titles are:

What job categories do people searching Machine Learning Computational Chemistry jobs in Potomac, MD look for?

The top searched job categories for Machine Learning Computational Chemistry jobs in Potomac, MD are:

What cities near Potomac, MD are hiring for Machine Learning Computational Chemistry jobs?

Cities near Potomac, MD with the most Machine Learning Computational Chemistry job openings:

Machine Learning Computational Chemistry jobs near you
Infographic showing various Machine Learning Computational Chemistry job openings in Potomac, MD as of June 2026, with employment types broken down into 2% As Needed, 60% Full Time, 29% Part Time, 7% Contract, and 2% Nights. Highlights an 87% Physical, 2% Hybrid, and 11% Remote job distribution.

AI Scientist- Computational Chemistry

AIToolboard

Ashburn, VA • On-site

$150 - $210/hr

Other

Posted 14 days ago

Job description

Jobs / AI Scientist- Computational Chemistry

AI Scientist- Computational Chemistry

Full-time

About the Role

About this role:HHMI has made a landmark $500 million commitment to support AI-driven projects and to embed AI systems throughout every stage of the scientific process in labs across HHMI. The AI initiative will be centered at HHMI’s Janelia Research Campus. Janelia has been at the forefront of AI-driven research in biology for more than 15 years. Its forward-thinking structure, centralized funding, and collaborative culture make it ideally suited to take this bold leap forward. To learn more about the initiative, visit ai.hhmi.org.The Artificial Intelligence (AI) Scientist is an outstanding independent scientist who develops, implements, and executes innovative AI-based research projects to make biological discoveries or to generate new research tools. AI Scientists create, lead, or participate in research projects of variable scale, ranging from individual work to HHMI-wide strategic initiatives. The AI Scientist will work closely with scientists from across the broader HHMI community. They participate in, build, or supervise highly collaborative research teams consisting of other scientists, engineers, and technicians.

What We Provide
  • A competitive compensation package with comprehensive health and welfare benefits. In addition to the base salary described below, this position may also be eligible for incentive pay.
  • Generous training and travel opportunities to workshops and conferences.
  • Access to state-of-the-art computational infrastructure and extended capabilities provided through assistance from Janelia’s Support teams and Project teams.
  • A healthy work-life balance, with on‑site childcare, free gyms, on‑campus housing, vibrant social and dining spaces, and shuttle‑bus service to Janelia from Washington, DC metro area!
  • Flexible work arrangements are available.
  • Relocation assistance provided for non‑local candidates who wish to transition to the Washington, DC, metro area.
What You’ll Do
  • Plan, initiate, and rigorously execute independent or collaborative AI-based research; may manage personnel and budgets towards this goal.
  • Plan and perform scientific duties on new and varied problems where only general objectives are stated.
  • Closely collaborate with other scientists, engineers, and technicians.
  • Initiate and remain flexible to transfer between projects and groups as appropriate.
  • Coordinate broad phases of projects and perform advanced development work to obtain and maintain technical leadership in the field of AI.
  • May assist HHMI and Janelia leadership in planning and execution of program‑wide initiatives; ensures coordination with related efforts or other projects and research areas.
  • Provide mentoring and leadership to others.
  • Participate in the review of other projects and scientists and provide input and guidance in a collaborative and constructive way.
  • Explore and develop new methods, skills, and tools. Make research outputs available through peer‑reviewed scientific publications, high‑quality datasets, code, and applications. Participate in patent disclosures where appropriate.
  • Apply AI and computational methods, including generative molecular design, molecular property prediction, and physics‑based simulation, to the development of chemical and biochemical tools such as fluorescent probes, biosensors, and imaging agents, working in close collaboration with experimental chemists and protein engineers.
  • Adhere to the highest academic, scientific, and ethical standards in all professional activities.
What You Bring
  • Ph.D. in Computer Science, AI, Machine Learning, Applied Mathematics, Physics, Chemistry, Chemical Engineering, Computational Chemistry, Biochemistry, Materials Science, or a related field — or equivalent combination of education and experience.
  • Demonstrated record of rigorous, innovative research evidenced by peer‑reviewed publications, high‑quality open‑source contributions, or impactful scientific applications, typically reflecting 5 or more years of research experience.
  • Deep expertise in computational chemistry, molecular photophysics, or a closely related field — including experience with excited‑state property prediction, fluorescent molecule or biosensor design, photoswitches, or related functional molecular systems, and familiarity with quantum chemistry methods (DFT, TD-DFT, or correlated approaches) for predicting photophysical properties such as absorption/emission spectra, quantum yield, and photostability. Candidates with this foundation who are actively building ML capabilities are strongly encouraged to apply.
  • Strong working knowledge of AI/ML methods — including deep learning, probabilistic modeling, and generative or optimization‑based molecular design — with an emphasis on physics‑guided or mechanism‑aware approaches suited to data‑limited chemical domains. Proficiency in PyTorch, JAX, or equivalent frameworks, and strong progr
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